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164256373 molecular structure
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2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetic acid

ChemBase ID: 200463
Molecular Formular: C16H17NO6
Molecular Mass: 319.30928
Monoisotopic Mass: 319.10558727
SMILES and InChIs

SMILES:
c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCC(=O)O
Canonical SMILES:
O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCC(=O)O
InChI:
InChI=1S/C16H17NO6/c1-8-10-3-5-12(18)9(2)15(10)23-16(22)11(8)4-6-13(19)17-7-14(20)21/h3,5,18H,4,6-7H2,1-2H3,(H,17,19)(H,20,21)
InChIKey:
GDSJWQGWCGGMOX-UHFFFAOYSA-N

Cite this record

CBID:200463 http://www.chembase.cn/molecule-200463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetic acid
IUPAC Traditional name
[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]acetic acid
PubChem SID
164256373
PubChem CID
5417189

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5417189 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4125056  H Acceptors
H Donor LogD (pH = 5.5) -0.92466396 
LogD (pH = 7.4) -2.3085225  Log P 1.1517731 
Molar Refractivity 80.8807 cm3 Polarizability 30.942575 Å3
Polar Surface Area 112.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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